Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors

Iketani, Sho; Forouhar, Farhad; Liu, Hengrui; Hong, Seo Jung; Lin, Fang-Yu; Nair, Manoj S.; Zask, Arie; Huang, Yaoxing; Xing, Li; Stockwell, Brent R.; Chavez, Alejandro; Ho, David D.

doi:10.1038/s41467-021-22362-2

Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors

Journal Article · Thu Apr 01 00:00:00 EDT 2021 · Nature Communications

DOI:https://doi.org/10.1038/s41467-021-22362-2· OSTI ID:1784992

^[1]; Forouhar, Farhad ^[1]; ^[2]; Hong, Seo Jung ^[1]; ^[3]; ^[1]; Zask, Arie ^[2]; ^[1]; ^[3]; ^[2]; ^[1]; ^[1]

Columbia Univ., New York, NY (United States). Irving Medical Center
Columbia Univ., New York, NY (United States)
WuXi AppTec, Cambridge, MA (United States)

We report the identification of three structurally diverse compounds – compound 4, GC376, and MAC-5576 – as inhibitors of the SARS-CoV-2 3CL protease. Structures of each of these compounds in complex with the protease revealed strategies for further development, as well as general principles for designing SARS-CoV-2 3CL protease inhibitors. These compounds may therefore serve as leads for the basis of building effective SARS-CoV-2 3CL protease inhibitors.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Institutes of Health (NIH); National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1784992

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 12; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: ENGLISH

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